C066-0993 Screening compound: 2-[1-oxo-2(1H)-isoquinolinyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C066-0993 Screening compound: 2-[1-oxo-2(1H)-isoquinolinyl]-N-[3-(trifluoromethyl)phenyl]acetamide
C066-0993 Screening compound: 2-[1-oxo-2(1H)-isoquinolinyl]-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-0993
2-[1-oxo-2(1H)-isoquinolinyl]-N-[3-(trifluoromethyl)phenyl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C066-0993

Molecular Formula

C18H13F3N2O2 (C18 H13 F3 N2 O2)

Compound Name

2-[1-oxo-2(1H)-isoquinolinyl]-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-(1-oxo-12-dihydroisoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

O=C(CN(C=Cc1c2cccc1)C2=O)Nc1cccc(C(F)(F)F)c1

InChI

InChI=1S/C18H13F3N2O2/c19-18(20,21)13-5-3-6-14(10-13)22-16(24)11-23-9-8-12-4-1-2-7-15(12)17(23)25/h1-10H,11H2,(H,22,24)

InChI Key

QYGBTGCQFCPGDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449262

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.503

Distribution Coefficient, logD

3.503

Water Solubility, LogSw

-3.90

Polar Surface Area

38.831

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

C066-0993 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C066-0993 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-0993?
Check Price and Availability of C066-0993, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C066-0993 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-0993
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-0993
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C066-0993 available by request